2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid

C13H12N2O2 — CID 82391246

IUPAC2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid
SMILESCc1ccc(-c2ccnc(CC(=O)O)n2)cc1
InChIInChI=1S/C13H12N2O2/c1-9-2-4-10(5-3-9)11-6-7-14-12(15-11)8-13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyBLFWSXATBNKAGP-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.08
Rot. Bonds3

About 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid

2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid (PubChem CID 82391246) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid
PubChem CID82391246
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid
SMILESCc1ccc(-c2ccnc(CC(=O)O)n2)cc1
InChIInChI=1S/C13H12N2O2/c1-9-2-4-10(5-3-9)11-6-7-14-12(15-11)8-13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyBLFWSXATBNKAGP-UHFFFAOYSA-N
XLogP2.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,3,5,6-tetramethylphenyl)pyrimidin-2-yl]acetic acid
CID 82488194
2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
CID 82483287
2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid
CID 116899794
1-[4-(4-fluorophenyl)pyrimidin-2-yl]propan-2-one
CID 116901555
methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate
CID 116901312
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900942
2-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]acetic acid
CID 82490188
2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]acetic acid
CID 82490190
(E)-3-[4-(4-methylphenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901699
[4-(6-methylnaphthalen-2-yl)pyrimidin-2-yl]methanol
CID 116899513
3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid
CID 22115318
2,2-dimethyl-3-(4-pyridin-4-ylpyrimidin-2-yl)propanoic acid
CID 116900064

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid (CID 82391246) is 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid is Cc1ccc(-c2ccnc(CC(=O)O)n2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid?
The InChIKey is BLFWSXATBNKAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-2-4-10(5-3-9)11-6-7-14-12(15-11)8-13(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid?
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid has a molecular weight of 228.25 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 82391246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).